Hi all, I want to calculate the PDOS of NdFeO3 using cp2k. The magnetic structure of NdFeO3 crystal at 290K is shown below. The magnetic order of each layer of Fe atoms in the unit cell has two directions and is orthogonal, and the adjacent layers are opposite. The overall magnetic order is FM, and the magnetic moment is 0.1. I divided Fe into 4 categories in the inp file, and took MAGNETIZATION as +3, -3, +3, -3 according to the corresponding directions. Is this setting reasonable for a system in which the directions of the internal magnetic structures are orthogonal? The running results show that SCF still fails to converge. How should the relevant parameters be adjusted? It saddens me that SCF doesn't converge after various attempts. I've been struggling with this for a long time. Since no one around is good at using cp2k, I am looking forward to your valuable guidance and advice. thank you all!<img alt="NdFeO3.png" data-iml="143768" width="533px" height="326px" src="cid:e8680081-3822-4dec-bb60-37ae579c3f74"> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/18bfc5b6-459e-483b-9a2d-b85e2ec245a7n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/18bfc5b6-459e-483b-9a2d-b85e2ec245a7n%40googlegroups.com</a>.